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Updated: May 20, 2025

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MACE-OFF:有機分子のための短距離移転可能な機械学習力場

Dávid Péter Kovács1, J Harry Moore1,2, Nicholas J Browning3

  • 1Engineering Laboratory, University of Cambridge, Cambridge CB2 1PZ, U.K.

Journal of the American Chemical Society
|May 19, 2025
PubMed
まとめ

私たちはMACE-OFFを開発しました 有機分子のための 新しい機械学習力場です 高精度で分子特性や動態を予測し,第一原理シミュレーションを広く利用できる.

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